Im using dMol3. But i faced this problem too many times that the calculation failed after a long period. How to overcome this?
What is the failure information? Try to correct it or try in a computer with more configurations. Sometimes it happens when computer cannot perform the calculation with its configuration.
It fails because it meets the criteria you specified in your run setup; therefore, you need to increase the number of SCF cycles or the number of iterations.
upload the output CASTEP file you got after it terminated so I can help you better
Md. Abdullah Al- Mohimeen i found following issues...
1. Some times the calculation is terminated leaving without any massage.
2. Last time I faced the problem is ‘’Error: geometry optimization did not converge’’ after 42 hours of calculation …It hurt me the most
3. Today I tried several times in a new pc, the calculation is fails just after I started and didn’t show any reason so that I can fix by the following problem!
Mohamed Mahrous Abodouh what would be the number of SCF cycles? I'm doing geometry optimization for 18 Mg adsorbed in T Graphene nanosheet. and I'm using dMol3 not CASTEP.
thanks in advance
I do not think the maximum number of iterations or SCF cycles could be predicted, but you can set it empirically to 500 for both (that is, in case you found it less than 500)
If your run fails, do it again on the output file (STRUCTURE_NAME.xsd) until you reach the necessary criteria.
Mohamed Mahrous Abodouh Thanks a lot sir.
i think this will help me a lot. if i face any problem further, will you mind if i massage you privetly ?
It depends on what you want to know. If the compound is too large I suggest you use VAMP, that will make the calculation to be faster though the results may not be a perfect one.
It depends on the property you are looking. I suggest you should use Forcite to optimize the molecule first and then perform DMol3 calculation on the optimized molecule
- Badges
- Science topic